XMD 8-87 - ≥95% , CAS No.1234480-46-6

CAS: 1234480-46-6 Cat. No.: X286879 Fórmula: C₂₄H₂₇N₇O₂ Peso molecular: 445.52 PubChem CID: 53322923

CALIDAD & PUREZA ≥95%

Synonyms

5,11-Dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificaciones

Sinónimos

5,11-Dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Especificaciones y pureza

≥95%

Mecanismos bioquímicos y fisiológicos

Potent Ack1/TNK2 inhibitor (IC50= 38 and 113 nM in Ba/F3 cell lines containing leukemia-associated D163E and R806Q mutations respectively). Blocks phosphorylation of TNK2 receptors containing solid-tumor type truncation mutations.XMD8-87 is a potent and s

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

504771147

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771147

Sonrisas canónicas

CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4)C)OC

IUPAC Name

2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

InChIKey

LGLHCXISMKHLIK-UHFFFAOYSA-N

INCHI

1S/C24H27N7O2/c1-29-10-12-31(13-11-29)16-8-9-18(21(14-16)33-3)27-24-25-15-19-22(28-24)30(2)20-7-5-4-6-17(20)23(32)26-19/h4-9,14-15H,10-13H2,1-3H3,(H,26,32)(H,25,27,28)

Isómeros SMILES

CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4)C)OC

PubChem CID

53322923

Peso molecular

445.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alkyldiarylamines N-arylpiperazines 1,4-benzodiazepines Pyrimidodiazepines Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Dialkylarylamines 1,4-diazepines Alkyl aryl ethers N-methylpiperazines Aminopyrimidines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Lactams Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - Alkyldiarylamine - N-arylpiperazine - Pyrimidodiazepine - Benzodiazepine - 1,4-benzodiazepine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Tertiary aliphatic/aromatic amine - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Para-diazepine - Alkyl aryl ether - Aminopyrimidine - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Lactam - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Ether - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

TNK2 Tclin Activated CDC42 kinase 1 (1 Activities)

Discover Target: TNK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)

Discover Target: PTK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)

Discover Target: CSF1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GAK Tchem Serine/threonine-protein kinase GAK (1150 Activities)

Discover Target: GAK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FRK Tchem Tyrosine-protein kinase FRK (2284 Activities)

Discover Target: FRK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TNK2 Tclin Tyrosine kinase non-receptor protein 2 (2836 Activities)

Discover Target: TNK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTK6 Tchem Tyrosine-protein kinase BRK (2605 Activities)

Discover Target: PTK6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK7 Tchem Mitogen-activated protein kinase 7 (929 Activities)

Discover Target: MAPK7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TNK1 Tchem Non-receptor tyrosine-protein kinase TNK1 (1335 Activities)

Discover Target: TNK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MYLK4 Tchem Myosin light chain kinase family member 4 (320 Activities)

Discover Target: MYLK4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DCLK2 Tchem Serine/threonine-protein kinase DCLK2 (1443 Activities)

Discover Target: DCLK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DCLK1 Tchem Serine/threonine-protein kinase DCLK1 (1025 Activities)

Discover Target: DCLK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)

Discover Target: LRRK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:1eq. HCl, Max Conc. mg/mL: 44.55, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 22.28, Max Conc. mM: 50
• Peso molecular: 445.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 445.223 Da
• Monoisotopic Mass: 445.223 Da
• Topological Polar Surface Area: 85.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 673.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1234480-46-6, the molecular formula is C24H27N7O2, and the molecular weight is 445.52 g/mol. InChIKey LGLHCXISMKHLIK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.